Structure Database (LMSD)

Systematic Name
NeuAcα2-3Galβ1-4GlcNAcβ1-6(NeuAcβ2-3Galβ1-4GlcNAcβ1-3)Galβ1-4GlcNAcβ1-6(NeuAcβ2-3Galβ1-4GlcNAcβ1-3)Galβ1-4GlcNAcβ1-6(NeuAcβ2-3Galβ1-4GlcNAcβ1-3)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0601GD08
Formula
C198H334N12O115
Exact Mass
Calculate m/z
4720.065663
Sum Composition
Hex(9)-HexNAc(7)-NeuAc(4)-Cer 44:2;O2
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Acidic glycosphingolipids [SP06]
Gangliosides [SP0601]

String Representations

InChiKey (Click to copy)
ZLDRAPOIAINTSD-ROPWCBPXSA-N
InChi (Click to copy)
InChI=1S/C198H334N12O115/c1-14-16-18-20-22-24-26-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-114(248)210-88(89(239)50-48-46-44-42-40-38-27-25-23-21-19-17-15-2)73-286-182-146(269)145(268)162(110(72-227)302-182)313-183-147(270)167(130(253)98(60-215)290-183)314-178-122(206-84(10)235)141(264)158(106(68-223)298-178)308-186-150(273)170(317-181-125(209-87(13)238)144(267)161(109(71-226)301-181)312-190-154(277)174(134(257)102(64-219)294-190)325-198(194(284)285)55-93(243)118(202-80(6)231)166(321-198)129(252)97(247)59-214)137(260)113(305-186)76-288-176-120(204-82(8)233)139(262)156(104(66-221)296-176)306-184-148(271)168(315-179-123(207-85(11)236)142(265)159(107(69-224)299-179)310-188-152(275)172(132(255)100(62-217)292-188)323-196(192(280)281)53-91(241)116(200-78(4)229)164(319-196)127(250)95(245)57-212)135(258)111(303-184)74-287-175-119(203-81(7)232)138(261)155(103(65-220)295-175)307-185-149(272)169(316-180-124(208-86(12)237)143(266)160(108(70-225)300-180)311-189-153(276)173(133(256)101(63-218)293-189)324-197(193(282)283)54-92(242)117(201-79(5)230)165(320-197)128(251)96(246)58-213)136(259)112(304-185)75-289-177-121(205-83(9)234)140(263)157(105(67-222)297-177)309-187-151(274)171(131(254)99(61-216)291-187)322-195(191(278)279)52-90(240)115(199-77(3)228)163(318-195)126(249)94(244)56-211/h28-29,48,50,88-113,115-190,211-227,239-247,249-277H,14-27,30-47,49,51-76H2,1-13H3,(H,199,228)(H,200,229)(H,201,230)(H,202,231)(H,203,232)(H,204,233)(H,205,234)(H,206,235)(H,207,236)(H,208,237)(H,209,238)(H,210,248)(H,278,279)(H,280,281)(H,282,283)(H,284,285)/b29-28-,50-48+/t88-,89+,90-,91-,92-,93-,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130-,131-,132-,133-,134-,135-,136-,137-,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167-,168-,169-,170-,171-,172-,173-,174-,175+,176+,177+,178-,179+,180+,181+,182+,183-,184-,185-,186-,187-,188-,189-,190-,195-,196-,197-,198-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@]%11(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C%11)C(O)=O)[C@H]%10O)[C@H](O)[C@H]9NC(=O)C)[C@H](O)[C@H](O[C@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@]%11(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C%11)C(O)=O)[C@H]%10O)[C@H](O)[C@H]9NC(=O)C)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@]9(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C9)C(O)=O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44263163

Calculated Physicochemical Properties

Heavy Atoms 325
Rings 20
Aromatic Rings 0
Rotatable Bonds 122
Van der Waals Molecular Volume 4282.09
Topological Polar Surface Area 2021.65
Hydrogen Bond Donors 71
Hydrogen Bond Acceptors 127
logP 4.47
Molar Refractivity 1125.25

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Created at
-
Updated at
2nd Sep 2021